(2R,3E,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-[5-(methoxymethoxy)-5-methylhexylidene]-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-2-ol

C25H48O4Si — CID 10503284

About (2R,3E,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-[5-(methoxymethoxy)-5-methylhexylidene]-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-2-ol

(2R,3E,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-[5-(methoxymethoxy)-5-methylhexylidene]-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-2-ol (PubChem CID 10503284) has the molecular formula C25H48O4Si and a molecular weight of 440.74 g/mol. Its IUPAC name is (2R,3E,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-[5-(methoxymethoxy)-5-methylhexylidene]-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-2-ol.

Molecular Properties

• Compound Name: (2R,3E,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-[5-(methoxymethoxy)-5-methylhexylidene]-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-2-ol
• PubChem CID: 10503284
• Molecular Formula: C25H48O4Si
• Molecular Weight: 440.74 g/mol
• Exact Mass: 440.33
• IUPAC Name: (2R,3E,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-[5-(methoxymethoxy)-5-methylhexylidene]-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-2-ol
• SMILES: COCOC(C)(C)CCC/C=C1/[C@H](O)C[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
• InChI: InChI=1S/C25H48O4Si/c1-23(2,3)30(8,9)29-22-14-12-16-25(6)19(21(26)17-20(22)25)13-10-11-15-24(4,5)28-18-27-7/h13,20-22,26H,10-12,14-18H2,1-9H3/b19-13-/t20-,21+,22-,25+/m0/s1
• InChIKey: BXGNBMQAEIYOFJ-RPZXGCDQSA-N
• XLogP: 6.44
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.74
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3E,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-[5-(methoxymethoxy)-5-methylhexylidene]-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-2-ol?

The IUPAC name of (2R,3E,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-[5-(methoxymethoxy)-5-methylhexylidene]-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-2-ol (CID 10503284) is (2R,3E,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-[5-(methoxymethoxy)-5-methylhexylidene]-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-2-ol.

What is the SMILES notation for (2R,3E,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-[5-(methoxymethoxy)-5-methylhexylidene]-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-2-ol?

The canonical SMILES for (2R,3E,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-[5-(methoxymethoxy)-5-methylhexylidene]-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-2-ol is COCOC(C)(C)CCC/C=C1/[C@H](O)C[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C.

What is the InChIKey of (2R,3E,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-[5-(methoxymethoxy)-5-methylhexylidene]-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-2-ol?

The InChIKey is BXGNBMQAEIYOFJ-RPZXGCDQSA-N. The full InChI is InChI=1S/C25H48O4Si/c1-23(2,3)30(8,9)29-22-14-12-16-25(6)19(21(26)17-20(22)25)13-10-11-15-24(4,5)28-18-27-7/h13,20-22,26H,10-12,14-18H2,1-9H3/b19-13-/t20-,21+,22-,25+/m0/s1.

What are the key properties of (2R,3E,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-[5-(methoxymethoxy)-5-methylhexylidene]-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-2-ol?

(2R,3E,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-[5-(methoxymethoxy)-5-methylhexylidene]-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-2-ol has a molecular weight of 440.74 g/mol, XLogP of 6.44, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3E,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-[5-(methoxymethoxy)-5-methylhexylidene]-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-2-ol is sourced from PubChem (CID 10503284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).